4-[4-(2H-1,3-benzodioxol-5-ylmethyl)piperazine-1-carbonyl]-1,7,7-trimethylbicyclo[2.2.1]heptan-2-one

• ChemBase编号: 192916
• 分子式: C23H30N2O4
• 平均质量: 398.4953
• 单一同位素质量: 398.22055745
• SMILES: C12(C(C(C(=O)C1)(CC2)C)(C)C)C(=O)N1CCN(Cc2cc3c(OCO3)cc2)CC1
• Canonical SMILES: O=C(C12CCC(C2(C)C)(C(=O)C1)C)N1CCN(CC1)Cc1ccc2c(c1)OCO2
• InChI: InChI=1S/C23H30N2O4/c1-21(2)22(3)6-7-23(21,13-19(22)26)20(27)25-10-8-24(9-11-25)14-16-4-5-17-18(12-16)29-15-28-17/h4-5,12H,6-11,13-15H2,1-3H3
• InChIKey: CIWHWNOFXQKTNT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[4-(2H-1,3-benzodioxol-5-ylmethyl)piperazine-1-carbonyl]-1,7,7-trimethylbicyclo[2.2.1]heptan-2-one
• IUPAC传统名: 4-[4-(2H-1,3-benzodioxol-5-ylmethyl)piperazine-1-carbonyl]-1,7,7-trimethylbicyclo[2.2.1]heptan-2-one

登记号

• PubChem SID: 164248826
• PubChem CID: 2928934

理论计算性质

• Acid pKa: 18.168777
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.5841687
• LogD (pH = 7.4): 2.8746555
• Log P: 2.879961
• 摩尔折射率: 108.7295 cm^3
• 极化性: 42.884167 Å^3
• 极化表面积: 59.08 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

分子性质

产品相关信息

• 分类: Derivatives & analogs of Natural Compounds